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QChASM
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Aaron
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
GNU General Public License v3.0
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how to implement TZV(2d, 2p) basis in Gaussian 09
#32
Ericwang6
opened
3 years ago
2
Making substitutions while using input_conformers_only flag
#31
yanfeiguan
closed
6 years ago
1
Aaron finishes but still says there are jobs awaiting other jobs
#30
swheele2
closed
4 years ago
0
com files written to wrong directory
#29
swheele2
closed
6 years ago
3
Absolute energies missing from thermo.dat file
#28
swheele2
closed
6 years ago
1
print_SI
#27
swheele2
closed
5 years ago
2
Repeated status printing
#26
swheele2
closed
6 years ago
1
Printing of com file names when initializing
#25
swheele2
closed
6 years ago
1
Qchasm
#24
yanfeiguan
closed
6 years ago
0
cat_screen input problem
#23
yanfeiguan
closed
6 years ago
2
Victoria geometry
#22
vingman
closed
6 years ago
0
RMSD align breaks when aligning larger molecule to smaller molecule
#21
vingman
closed
6 years ago
1
Geometry::_rearrange_con_sub() undefined
#20
vingman
closed
6 years ago
1
Geometry::substitute cannot call new AaronTools::Substituent
#19
vingman
closed
6 years ago
3
Ts search compute node
#18
yanfeiguan
closed
6 years ago
0
Minimum point searching workflow implemented
#17
yanfeiguan
closed
6 years ago
0
Intermediate
#16
yanfeiguan
closed
6 years ago
0
Using Pod Usage for AARON input
#15
yanfeiguan
closed
6 years ago
1
added new scripts
#14
vingman
closed
6 years ago
0
thermo changed
#13
yanfeiguan
closed
6 years ago
0
Working on thermo
#12
yanfeiguan
closed
6 years ago
0
rotate
#11
yanfeiguan
closed
6 years ago
0
genrotate
#10
yanfeiguan
closed
6 years ago
0
genshift
#9
yanfeiguan
closed
6 years ago
0
mirror
#8
yanfeiguan
closed
6 years ago
0
RMSD_align
#7
yanfeiguan
closed
6 years ago
0
dihedral
#6
yanfeiguan
closed
6 years ago
0
substitute
#5
yanfeiguan
closed
6 years ago
0
map_ligand
#4
yanfeiguan
closed
6 years ago
0
grab_thermo
#3
yanfeiguan
closed
6 years ago
0
Create pg2xyz
#2
yanfeiguan
closed
6 years ago
2
Create pg2xyz from input output file to coordinate
#1
yanfeiguan
closed
6 years ago
1